Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
MP2=FULL/6-31G(2df,p)
Calculated values were scaled by 0.9399.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 228 | 83 | 0.637 |
CH3CONH2 | Acetamide | 20 | A | 259 | 184 | -74 | 1.404 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 318 | 118 | 0.629 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 87 | 26 | 0.697 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -119 | -203 | -0.706 |
C2H2 | Acetylene | 4 | Πg | 612 | 472 | -140 | 1.297 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3522 | 472 | 0.866 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2697 | 897 | 0.667 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 97 | -191 | 2.963 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 213 | -63 | 1.295 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.545 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.399 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2926 | 1465 | 0.499 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3014 | 2050 | 0.320 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.754 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.465 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 172 | 113 | 0.343 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.553 | |
CH2NN | diazomethane | 6 | B1 | 406 | 131 | -275 | 3.101 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 632 | 224 | 0.645 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 126 | -114 | 1.901 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1019 | -372 | 1.365 | |
C3H6O | Oxetane | 18 | B1 | 90 | -76 | -166 | -1.176 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 92 | 31 | 0.662 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2409 | 4.599 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2685 | 501 | 0.813 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.353 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 452 | 182 | 0.597 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -155 | -605 | -2.911 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 269 | -81 | 1.303 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.682 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.333 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1788 | 418 | 0.766 | |
CN | Cyano radical | 1 | Σ | 2042 | 2721 | 679 | 0.750 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2382 | 541 | 0.773 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 821 | 450 | 0.452 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 808 | 258 | 0.680 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 372 | -234 | 1.630 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 691 | 209 | 0.698 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 430 | 196 | 0.545 |
HCCN | cyanomethylene | 4 | Π | 383 | 549 | 166 | 0.697 | |
HCCN | cyanomethylene | 5 | Π | 129 | -315 | -444 | -0.410 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1026 | 323 | 0.685 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -228 | -630 | -1.761 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2652 | 457 | 0.828 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3934 | 2143 | 0.455 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1419 | -454 | 1.320 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3061 | 1211 | 0.604 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 93 | -99 | 2.067 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 337 | 130 | 0.615 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 84 | -36 | 1.432 | |
O3 | Ozone | 3 | B2 | 1042 | 2070 | 1028 | 0.503 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3185 | 1309 | 0.589 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4509 | 2891 | 0.359 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 169 | 106 | 0.373 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 164 | 55 | 0.665 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 480 | 200 | 0.583 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 655 | 322 | 0.508 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1910 | 908 | 0.524 | |
C3 | carbon trimer | 3 | Πu | 63 | 217 | 154 | 0.292 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 890 | 381 | 0.572 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1009 | 398 | 0.606 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1586 | -597 | 1.376 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2195 | 594 | 0.729 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 582 | -203 | 1.348 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 237 | -322 | 2.360 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.679 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 345 | 109 | 0.684 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 575 | 335 | 0.417 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1043 | -366 | 1.350 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.710 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2335 | 414 | 0.823 | |
H2OH2O | water dimer | 12 | A" | 88 | 50 | -38 | 1.760 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 264 | -112 | 1.423 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.376 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.528 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2083 | 462 | 0.778 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -287 | 1.569 | |
ONNO | NO dimer | 2 | A1 | 239 | 361 | 122 | 0.662 | |
ONNO | NO dimer | 3 | A1 | 135 | 335 | 201 | 0.401 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 279 | 162 | 0.420 |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 297 | -83 | 1.278 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 186 | -114 | 1.610 |